5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid

C55H74F5N9O13 — CID 145216579

About 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid

5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid (PubChem CID 145216579) has the molecular formula C55H74F5N9O13 and a molecular weight of 1164.24 g/mol. Its IUPAC name is 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid
• PubChem CID: 145216579
• Molecular Formula: C55H74F5N9O13
• Molecular Weight: 1164.24 g/mol
• Exact Mass: 1163.53
• IUPAC Name: 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid
• SMILES: CC(NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCC(=O)NCCNC(=O)C(N)CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.CCC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C50H65F2N9O11.C3H8.C2HF3O2/c1-31(57-42(65)27-56-40(63)13-9-6-10-23-60-43(66)18-19-44(60)67)47(69)58-38(49(71)72)16-17-41(64)54-21-22-55-48(70)37(53)20-24-61(45(68)30-62)46(50(2,3)4)39-25-33(35-26-34(51)14-15-36(35)52)29-59(39)28-32-11-7-5-8-12-32;1-3-2;3-2(4,5)1(6)7/h5,7-8,11-12,14-15,18-19,25-26,29,31,37-38,46,62H,6,9-10,13,16-17,20-24,27-28,30,53H2,1-4H3,(H,54,64)(H,55,70)(H,56,63)(H,57,65)(H,58,69)(H,71,72);3H2,1-2H3;(H,6,7)
• InChIKey: LLPMZGPNSGGTAP-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 328.97 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.24
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid (CID 145216579) is 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid is CC(NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCC(=O)NCCNC(=O)C(N)CCN(C(=O)CO)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)O.CCC.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid?

The InChIKey is LLPMZGPNSGGTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65F2N9O11.C3H8.C2HF3O2/c1-31(57-42(65)27-56-40(63)13-9-6-10-23-60-43(66)18-19-44(60)67)47(69)58-38(49(71)72)16-17-41(64)54-21-22-55-48(70)37(53)20-24-61(45(68)30-62)46(50(2,3)4)39-25-33(35-26-34(51)14-15-36(35)52)29-59(39)28-32-11-7-5-8-12-32;1-3-2;3-2(4,5)1(6)7/h5,7-8,11-12,14-15,18-19,25-26,29,31,37-38,46,62H,6,9-10,13,16-17,20-24,27-28,30,53H2,1-4H3,(H,54,64)(H,55,70)(H,56,63)(H,57,65)(H,58,69)(H,71,72);3H2,1-2H3;(H,6,7).

What are the key properties of 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid?

5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid has a molecular weight of 1164.24 g/mol, XLogP of 3.85, 28 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[2-amino-4-[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]ethylamino]-2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]propanoylamino]-5-oxopentanoic acid;propane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 145216579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).